HideyoshiNakazone/DicePlayer
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Dice Player Translation, Initial work on Dice Processes

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This commit adds the functions responsible for creating Dice inputs and calling dice it self, the original functions were removed from the Dice.py file and added to SetGlobals' Internal and Dice classes

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
This commit is contained in:
Vitor Hideyoshi
2021-11-05 16:06:31 +00:00
parent f5e4c7ba1f
commit 0d877e3dce
24 changed files with 700 additions and 3382 deletions
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123
diceplayer.py
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@@ -96,7 +96,7 @@ if __name__ == '__main__':
for i in range(len(internal.system.molecule)):
internal.outfile.write("\nMolecule type {}:\n\n".format(i + 1))
internal.outfile.write("\nMolecule type {} - {}:\n\n".format(i + 1, internal.system.molecule[i].molname))
internal.system.molecule[i].print_mol_info(internal.outfile)
internal.outfile.write(" Translating and rotating molecule to standard orientation...")
internal.system.molecule[i].standard_orientation()
@@ -120,82 +120,83 @@ if __name__ == '__main__':
except EnvironmentError as err:
sys.exit(err)
# internal.outfile.write("\nStarting the iterative process.\n")
internal.outfile.write("\nStarting the iterative process.\n")
# ## Initial position (in Bohr)
# position = internal.system.molecule[0].read_position()
## Initial position (in Bohr)
position = internal.system.molecule[0].read_position()
# ## If restarting, read the last gradient and hessian
# if internal.player.cyc > 1:
# if internal.player.qmprog in ("g03", "g09", "g16"):
# Gaussian.read_forces("grad_hessian.dat")
# Gaussian.read_hessian_fchk("grad_hessian.dat")
## If restarting, read the last gradient and hessian
if internal.player.cyc > 1:
if internal.player.qmprog in ("g03", "g09", "g16"):
Gaussian.read_forces("grad_hessian.dat")
Gaussian.read_hessian_fchk("grad_hessian.dat")
# #if player['qmprog'] == "molcas":
# #Molcas.read_forces("grad_hessian.dat")
# #Molcas.read_hessian("grad_hessian.dat")
#if player['qmprog'] == "molcas":
#Molcas.read_forces("grad_hessian.dat")
#Molcas.read_hessian("grad_hessian.dat")
####
#### Start the iterative process
####
###
### Start the iterative process
###
# for cycle in range(internal.player.cyc, internal.player.cyc + internal.player.maxcyc):
for cycle in range(internal.player.cyc, internal.player.cyc + internal.player.maxcyc):
# internal.outfile.write("\n" + 90 * "-" + "\n")
# internal.outfile.write("{} Step # {}\n".format(40 * " ", cycle))
# internal.outfile.write(90 * "-" + "\n\n")
internal.outfile.write("\n" + 90 * "-" + "\n")
internal.outfile.write("{} Step # {}\n".format(40 * " ", cycle))
internal.outfile.write(90 * "-" + "\n\n")
internal.outfile.flush()
# make_step_dir(cycle)
make_step_dir(cycle)
# if internal.player.altsteps == 0 or cycle == 1:
# internal.dice.randominit = True
# else:
# internal.dice.randominit = False
if internal.player.altsteps == 0 or internal.player.cyc == 1:
internal.dice.randominit = True
else:
internal.dice.randominit = False
# ####
# #### Start block of parallel simulations
# ####
####
#### Start block of parallel simulations
####
# procs = []
# sentinels = []
# for proc in range(1, internal.player.nprocs + 1):
procs = []
sentinels = []
for proc in range(1, internal.player.nprocs + 1):
# p = Process(target=Dice.simulation_process, args=(cycle, proc, internal.outfile))
# p.start()
# procs.append(p)
# sentinels.append(p.sentinel)
p = Process(target=internal.simulation_process, args=(cycle, proc))
p.start()
procs.append(p)
sentinels.append(p.sentinel)
# while procs:
# finished = connection.wait(sentinels)
# for proc_sentinel in finished:
# i = sentinels.index(proc_sentinel)
# status = procs[i].exitcode
# procs.pop(i)
# sentinels.pop(i)
# if status != 0:
# for p in procs:
# p.terminate()
# sys.exit(status)
while procs:
finished = connection.wait(sentinels)
for proc_sentinel in finished:
i = sentinels.index(proc_sentinel)
status = procs[i].exitcode
procs.pop(i)
sentinels.pop(i)
if status != 0:
for p in procs:
p.terminate()
sys.exit(status)
for proc in range(1, internal.player.nprocs + 1):
internal.print_last_config(cycle, proc)
# for proc in range(1, internal.player.nprocs + 1):
# Dice.print_last_config(cycle, proc)
####
#### End of parallel simulations block
####
# ####
# #### End of parallel simulations block
# ####
# ## Make ASEC
# internal.outfile.write("\nBuilding the ASEC and vdW meanfields... ")
# asec_charges = internal.populate_asec_vdw(cycle)
# ## Make ASEC
# internal.outfile.write("\nBuilding the ASEC and vdW meanfields... ")
# asec_charges = internal.populate_asec_vdw(cycle)
# ## After ASEC is built, compress files bigger than 1MB
# for proc in range(1, internal.player.nprocs + 1):
# path = "step{:02d}".format(cycle) + os.sep + "p{:02d}".format(proc)
# compress_files_1mb(path)
# ## After ASEC is built, compress files bigger than 1MB
# for proc in range(1, internal.player.nprocs + 1):
# path = "step{:02d}".format(cycle) + os.sep + "p{:02d}".format(proc)
# compress_files_1mb(path)
# ####
# #### Start QM calculation
# ####
####
#### Start QM calculation
####
# make_qm_dir(cycle)